Canada Research Chair in Scientific Modeling and Simulation

生物分子应用的高质量分子结构和功能建模将扩展到设计纳米技术的纳米结构元件。我们使用分子碎片电子密度形状数据库的组合量子化学方法将通过无机纳米结构元素进行增强。生物分子，新型无机纳米弹簧，纳米针与生化功能控制结构和电子将被研究。我们的大分子ADMA软件用于可靠的形状和能量计算以及尺寸控制的数据库搜索方法，将与分子水平的虚拟现实软件相结合。应用领域：制药、毒理学、生物技术、海洋环境、纳米技术和使用大分子尺寸电子器件的分子水平信息技术。

The High Quality Molecular Structure and Function Modeling of biomolecular applications will be extended to designing nanostructure elements for nanotechnology. Our Combinatorial Quantum Chemistry approach using electron density shape databanks of molecular fragments will be augmented with inorganic nanostructure elements. Biomolecules, novel inorganic nano-springs, nano-needles with added biochemical functions controlled structurally and electronically will be studied. Our macromolecular ADMA softwares for reliable shape and energy computations and dimension-controlled databank search methods will be combined to molecular level virtual reality software. Applications: pharmaceuticals, toxicology, biotechnology, marine environment, nanotechnology, and molecular level information technology using macromolecule-size electronic devices.